1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 507932
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1scc(c1)CN(C)C)CCC2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC2(C1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C20H25N3OS/c1-22(2)11-15-10-16(25-13-15)12-23-9-5-8-20(14-23)17-6-3-4-7-18(17)21-19(20)24/h3-4,6-7,10,13H,5,8-9,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: FGDPWDMSHLKRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-({4-[(dimethylamino)methyl]-2-thienyl}methyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7442558
• LogD (pH = 7.4): 0.42448023
• Log P: 3.1488132
• 摩尔折射率: 105.0765 cm^3
• 极化性: 39.771946 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4